Artigos de revistas sobre o tema "Standard Binding Free Energy"
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Kötter, Alex, Henning D. Mootz e Andreas Heuer. "Standard Binding Free Energy of a SIM–SUMO Complex". Journal of Chemical Theory and Computation 15, n.º 11 (17 de setembro de 2019): 6403–10. http://dx.doi.org/10.1021/acs.jctc.9b00428.
Texto completo da fonteGeneral, Ignacio J. "A Note on the Standard State’s Binding Free Energy". Journal of Chemical Theory and Computation 6, n.º 8 (15 de julho de 2010): 2520–24. http://dx.doi.org/10.1021/ct100255z.
Texto completo da fonteZhang, Hong, Hugo Gattuso, Elise Dumont, Wensheng Cai, Antonio Monari, Christophe Chipot e François Dehez. "Accurate Estimation of the Standard Binding Free Energy of Netropsin with DNA". Molecules 23, n.º 2 (25 de janeiro de 2018): 228. http://dx.doi.org/10.3390/molecules23020228.
Texto completo da fonteDoudou, Slimane, Neil A. Burton e Richard H. Henchman. "Standard Free Energy of Binding from a One-Dimensional Potential of Mean Force". Journal of Chemical Theory and Computation 5, n.º 4 (10 de março de 2009): 909–18. http://dx.doi.org/10.1021/ct8002354.
Texto completo da fonteJandova, Zuzana, Willem Jespers, Eddy Sotelo, Hugo Gutiérrez-de-Terán e Chris Oostenbrink. "Free-Energy Calculations for Bioisosteric Modifications of A3 Adenosine Receptor Antagonists". International Journal of Molecular Sciences 20, n.º 14 (16 de julho de 2019): 3499. http://dx.doi.org/10.3390/ijms20143499.
Texto completo da fonteLanez, Touhami, e Meriem Henni. "Spectrophotometrical study of antioxidant standards interacting with 2,2-diphenyl-1-picrylhydrazyl radical". Chemistry & Chemical Technology 10, n.º 3 (15 de setembro de 2016): 255–58. http://dx.doi.org/10.23939/chcht10.03.255.
Texto completo da fonteKaur, Jasmeet, Harsh Kumar e Pamita Awasthi. "An Investigation on Drug Binding Ability of Cationic Surfactant CTAB". ECS Transactions 107, n.º 1 (24 de abril de 2022): 5293–303. http://dx.doi.org/10.1149/10701.5293ecst.
Texto completo da fonteLa, Van N. T., e David D. L. Minh. "Bayesian Regression Quantifies Uncertainty of Binding Parameters from Isothermal Titration Calorimetry More Accurately Than Error Propagation". International Journal of Molecular Sciences 24, n.º 20 (11 de outubro de 2023): 15074. http://dx.doi.org/10.3390/ijms242015074.
Texto completo da fonteudhe, Prashik B. D., e Hardik G. Bhatt. "Molecular docking studies of some novel 2 & 3-(4-aminobenzamido) benzoic acid derivatives as DHFR inhibitors for treatment of tuberculosis". International Journal of PharmTech Research 13, n.º 3 (2020): 262–71. http://dx.doi.org/10.20902/ijptr.2019.130317.
Texto completo da fonteBertazzo, Martina, Dorothea Gobbo, Sergio Decherchi e Andrea Cavalli. "Machine Learning and Enhanced Sampling Simulations for Computing the Potential of Mean Force and Standard Binding Free Energy". Journal of Chemical Theory and Computation 17, n.º 8 (14 de julho de 2021): 5287–300. http://dx.doi.org/10.1021/acs.jctc.1c00177.
Texto completo da fonteHamelberg, Donald, e J. Andrew McCammon. "Standard Free Energy of Releasing a Localized Water Molecule from the Binding Pockets of Proteins: Double-Decoupling Method". Journal of the American Chemical Society 126, n.º 24 (junho de 2004): 7683–89. http://dx.doi.org/10.1021/ja0377908.
Texto completo da fonteHE, GANG, JUYING SHI, YANTAO CHEN, YI CHEN, QIANLING ZHANG, MINGLIANG WANG e JIANHONG LIU. "RANK-ORDERING THE BINDING AFFINITY FOR FKBP12 AND H1N1 NEURAMINIDASE INHIBITORS IN THE COMBINATION OF A PROTEIN MODEL WITH DENSITY FUNCTIONAL THEORY". Journal of Theoretical and Computational Chemistry 10, n.º 04 (agosto de 2011): 541–65. http://dx.doi.org/10.1142/s0219633611006633.
Texto completo da fonteAL-Lame, Asmaa J. i., Wafaa F. Rodhan, Nafeesa J. Kadhim e Shahed K. Taher. "Synthesis, Spectral Study and Theoretical Treatment of 2-(2-(4-bromocyclohexa-1, 3-dienyl)-4-oxo-2H- benz [1, 3] oxazin-3(4H)-ylamino)-2-oxoethyl carbamimidothioate and Derivatives." Journal of Advanced Sciences and Engineering Technologies 5, n.º 1 (6 de janeiro de 2022): 1–7. http://dx.doi.org/10.32441/jaset.05.01.01.
Texto completo da fonteArowosegbe, Michael A., Oluwamuyiwa T. Amusan, Segun A. Adeola, Oluwatosin B. Adu, Israel A. Akinola, Bimpe F. Ogungbe, Olaposi I. Omotuyi et al. "Kaempferol as a Potential PAK4 Inhibitor in Triple Negative Breast Cancer: Extra Precision Glide Docking and Free Energy Calculation". Current Drug Discovery Technologies 17, n.º 5 (23 de dezembro de 2020): 682–95. http://dx.doi.org/10.2174/1570163816666190823135948.
Texto completo da fonteLiu, Xiao, Lei Zheng, Chu Qin, Yalong Cong, John Z. H. Zhang e Zhaoxi Sun. "Comprehensive Evaluation of End-Point Free Energy Techniques in Carboxylated-Pillar[6]arene Host–Guest Binding: III. Force-Field Comparison, Three-Trajectory Realization and Further Dielectric Augmentation". Molecules 28, n.º 6 (19 de março de 2023): 2767. http://dx.doi.org/10.3390/molecules28062767.
Texto completo da fonteHu, Xiao, Irene Maffucci e Alessandro Contini. "Advances in the Treatment of Explicit Water Molecules in Docking and Binding Free Energy Calculations". Current Medicinal Chemistry 26, n.º 42 (8 de janeiro de 2020): 7598–622. http://dx.doi.org/10.2174/0929867325666180514110824.
Texto completo da fontePatel, M. J., e R. J. Kassner. "Alkyl and aromatic isocyanide binding to haem complexes". Biochemical Journal 262, n.º 3 (15 de setembro de 1989): 959–63. http://dx.doi.org/10.1042/bj2620959.
Texto completo da fonteArshad, Nasima, Naghmana Rashid, Sajida Absar, Muhammad Abbasi, Samreen Saleem e Bushra Mirza. "UV-absorption studies of interaction of karanjin and karanjachromene with ds. DNA: Evaluation of binding and antioxidant activity". Open Chemistry 11, n.º 12 (1 de dezembro de 2013): 2040–47. http://dx.doi.org/10.2478/s11532-013-0327-z.
Texto completo da fonteGandhimathi, R., e S. Anbuselvi. "In silico Molecular Docking, ADMET Property, Molecular Dynamic Simulation Evaluation of N,N′-bis(2-Hydroxybenzylidene)-1,2-diaminobenzene and its Metal Complexes against SARS-CoV-2". Asian Journal of Chemistry 34, n.º 10 (2022): 2573–82. http://dx.doi.org/10.14233/ajchem.2022.23883.
Texto completo da fonteBoutarfaia, Amira, Lazhar Bechki, Touhami Lanez, Elhafnaoui Lanez e Mohamed Kadri. "Synthesis, Antioxidant Activity, and Determination of Binding Parameters of Meso-Tetra-4-Actophenyl-Porphyrin and its Palladium (II) Complex with Superoxide Anion Radicals". Current Bioactive Compounds 16, n.º 7 (28 de outubro de 2020): 1063–71. http://dx.doi.org/10.2174/1573407215666191017105239.
Texto completo da fonteDouadi, Khaoula, e Ilhem Kaabi. "Superoxide Anion Radical Interaction With New Quinoline Compounds Measured By Cyclic Voltammetry". Journal of Physical & Chemical Research 1, n.º 1 (1 de junho de 2022): 32–39. http://dx.doi.org/10.58452/jpcr.v1i1.29.
Texto completo da fonteKhan, Huma, Varun Jaiswal, Saurabh Kulshreshtha e Azhar Khan. "Potential Angiotensin Converting Enzyme Inhibitors from Moringa oleifera". Recent Patents on Biotechnology 13, n.º 3 (6 de agosto de 2019): 239–48. http://dx.doi.org/10.2174/1872208313666190211114229.
Texto completo da fonteJubie, S., R. Kalirajan e Pavankumar Yadav. "Design, Synthesis and Docking Studies of a Novel Ciprofloxacin Analogue as an Antimicrobial AGENT". E-Journal of Chemistry 9, n.º 2 (2012): 980–87. http://dx.doi.org/10.1155/2012/340451.
Texto completo da fontePoli, Giulio, Carlotta Granchi, Flavio Rizzolio e Tiziano Tuccinardi. "Application of MM-PBSA Methods in Virtual Screening". Molecules 25, n.º 8 (23 de abril de 2020): 1971. http://dx.doi.org/10.3390/molecules25081971.
Texto completo da fonteGaikwad, Nikita Maruti, Pravin Digambar Chaudhari, Karimunnisa Sameer Shaikh, Somdatta Yashwant Chaudhari, Rasha Mohammed Saleem, Mohammad Algahtani, Ahmed E. Altyar, Ghadeer M. Albadrani, Mohamed Kamel e Mohamed M. Abdel-Daim. "Albendazole repurposing on VEGFR-2 for possible anticancer application: In-silico analysis". PLOS ONE 18, n.º 8 (16 de agosto de 2023): e0287198. http://dx.doi.org/10.1371/journal.pone.0287198.
Texto completo da fonteWeigel, H., M. Quandt e N. Graham. "Quantum stabilization of cosmic strings". Modern Physics Letters A 30, n.º 27 (13 de agosto de 2015): 1530022. http://dx.doi.org/10.1142/s0217732315300220.
Texto completo da fonteMorsy, Mohamed A., Snehal S. Patel, Anita Bakrania, Mahmoud Kandeel, Anroop B. Nair, Jigar N. Shah, Sabah H. Akrawi e Mahmoud El-Daly. "Ameliorative Effect of a Neoteric Regimen of Catechin plus Cetirizine on Ovalbumin-Induced Allergic Rhinitis in Rats". Life 12, n.º 6 (31 de maio de 2022): 820. http://dx.doi.org/10.3390/life12060820.
Texto completo da fonteVENTURINO, ANDRÉS, ROSA MARÍA BERGOC, ANA MARÍA PECHEN DE D'ANGELO e ENRIQUE ARTURO ROSENBAUM. "KINETIC MODELS ON ACETYLCHOLINESTERASE MODULATION BY SELF-SUBSTRATE AND POLYAMINES: ESTIMATION OF INTERACTION PARAMETERS AND RATE CONSTANTS FOR FREE AND ACETYLATED STATES OF THE ENZYME". Journal of Biological Systems 10, n.º 02 (junho de 2002): 127–47. http://dx.doi.org/10.1142/s0218339002000470.
Texto completo da fonteDevi, Sushma, Ankita Sharma, Veeresh Karoshi, Sunil Kumar, Ajay Kumar e Jayant Sindhu. "Metal-Free Synthesis of 2-Aminothiazole Functionalized Imidazo[1,2-a]pyridines as Antibacterial Agents". INDIAN JOURNAL OF HETEROCYCLIC CHEMISTRY 34, n.º 01 (março de 2024): 23. http://dx.doi.org/10.59467/ijhc.2024.34.23.
Texto completo da fonteOkoh, Olayinka Sunday, AbdulbasitHaliru Yakubu, Abayomi Emmanuel Adegboyega, Daniel Ejim Uti, Uket Nta Obeten, Samuel Ali Agada, Folusho Oluwaloni et al. "Identification of some bioactive compounds from Trignonella foenumgraecum as possible inhibitors of PPARϒ for diabetes treatment through molecular docking studies, pharmacophore modelling and ADMET profiling: An in-silico study". PLOS ONE 18, n.º 5 (18 de maio de 2023): e0284210. http://dx.doi.org/10.1371/journal.pone.0284210.
Texto completo da fonteManish Devgun, Sushil Prasad, SukhbirLal Khokra e Rakesh Narang. "Molecular docking studies of dihydropyridazin-3(2H)-one derivatives as Antifungal, antibacterial and anti-helmintic agents". World Journal of Advanced Research and Reviews 12, n.º 1 (30 de outubro de 2021): 186–214. http://dx.doi.org/10.30574/wjarr.2021.12.1.0476.
Texto completo da fonteBlazhynska, Marharyta. "Standard binding free-energy calculation of glycophorin a dimer in non-isotropic media sheds light on the transmembrane alpha-helices association mechanism". Biophysical Journal 122, n.º 3 (fevereiro de 2023): 198a. http://dx.doi.org/10.1016/j.bpj.2022.11.1205.
Texto completo da fonteForouzesh, Negin, e Nikita Mishra. "An Effective MM/GBSA Protocol for Absolute Binding Free Energy Calculations: A Case Study on SARS-CoV-2 Spike Protein and the Human ACE2 Receptor". Molecules 26, n.º 8 (20 de abril de 2021): 2383. http://dx.doi.org/10.3390/molecules26082383.
Texto completo da fonteKatz, Dana, Dan Sindhikara, Michael DiMattia e Abba E. Leffler. "Potency-Enhancing Mutations of Gating Modifier Toxins for the Voltage-Gated Sodium Channel NaV1.7 Can Be Predicted Using Accurate Free-Energy Calculations". Toxins 13, n.º 3 (7 de março de 2021): 193. http://dx.doi.org/10.3390/toxins13030193.
Texto completo da fonteMartiz, Reshma Mary, Shashank M. Patil, Deepika Thirumalapura Hombegowda, Abdullah M. Shbeer, Taha Alqadi, Mohammed Al-Ghorbani, Ramith Ramu e Ashwini Prasad. "Phyto-Computational Intervention of Diabetes Mellitus at Multiple Stages Using Isoeugenol from Ocimum tenuiflorum: A Combination of Pharmacokinetics and Molecular Modelling Approaches". Molecules 27, n.º 19 (22 de setembro de 2022): 6222. http://dx.doi.org/10.3390/molecules27196222.
Texto completo da fonteSalamanova, M. Sh. "Mortars on binding alkaline activation". Herald of Dagestan State Technical University. Technical Sciences 48, n.º 4 (12 de fevereiro de 2022): 178–86. http://dx.doi.org/10.21822/2073-6185-2021-48-4-178-186.
Texto completo da fontePreciado, Lina, Jaime Pereañez, Ettayapuram Azhagiya Singam e Jeffrey Comer. "Interactions between Triterpenes and a P-I Type Snake Venom Metalloproteinase: Molecular Simulations and Experiments". Toxins 10, n.º 10 (28 de setembro de 2018): 397. http://dx.doi.org/10.3390/toxins10100397.
Texto completo da fonteSuhandi, Cecep, Petrus Putra Bagaskhara, Muchtaridi Muchtaridi, Raden Indah Puspita Syafitri, Salma Hasni Amalia, Alifia Bintang Azzahra e Zahra Ganesya Citraloka. "In Silico Study of Compound Extract In Soursop Plant (Annona muricata) as Ace Inhibitor In Hypertension Disease". Indonesian Journal of Computational Biology (IJCB) 1, n.º 1 (21 de outubro de 2022): 7. http://dx.doi.org/10.24198/ijcb.v1i1.40533.
Texto completo da fonteGolding, E. M., W. E. Teague e G. P. Dobson. "Adjustment of K' to varying pH and pMg for the creatine kinase, adenylate kinase and ATP hydrolysis equilibria permitting quantitative bioenergetic assessment." Journal of Experimental Biology 198, n.º 8 (1 de agosto de 1995): 1775–82. http://dx.doi.org/10.1242/jeb.198.8.1775.
Texto completo da fonteGe, Xiaoxia, e Benoît Roux. "Calculation of the standard binding free energy of sparsomycin to the ribosomal peptidyl-transferase P-site using molecular dynamics simulations with restraining potentials". Journal of Molecular Recognition 23, n.º 2 (março de 2010): 128–41. http://dx.doi.org/10.1002/jmr.996.
Texto completo da fonteKumar, Sanjay, Leena H. Bajrai, Arwa A. Faizo, Aiah M. Khateb, Areej A. Alkhaldy, Rashmi Rana, Esam I. Azhar e Vivek Dhar Dwivedi. "Pharmacophore-Model-Based Drug Repurposing for the Identification of the Potential Inhibitors Targeting the Allosteric Site in Dengue Virus NS5 RNA-Dependent RNA Polymerase". Viruses 14, n.º 8 (20 de agosto de 2022): 1827. http://dx.doi.org/10.3390/v14081827.
Texto completo da fonteHilal, Tarek, Vera Puetter, Christiane Otto, Karsten Parczyk e Benjamin Bader. "A Dual Estrogen Receptor TR-FRET Assay for Simultaneous Measurement of Steroid Site Binding and Coactivator Recruitment". Journal of Biomolecular Screening 15, n.º 3 (11 de fevereiro de 2010): 268–78. http://dx.doi.org/10.1177/1087057109359196.
Texto completo da fonteJournal, Baghdad Science. "Synthesis, Spectral Study and Theoretical Treatment of Some Mixing Ligand Complexes of Quinaldic Acid and 1, 10-Phenathroline". Baghdad Science Journal 13, n.º 2 (5 de junho de 2016): 320–30. http://dx.doi.org/10.21123/bsj.13.2.320-330.
Texto completo da fonteKakhar Umar, Abd, James H. Zothantluanga, Jittima Amie Luckanagul, Patanachai Limpikirati e Sriwidodo Sriwidodo. "Structure-based computational screening of 470 natural quercetin derivatives for identification of SARS-CoV-2 Mpro inhibitor". PeerJ 11 (14 de março de 2023): e14915. http://dx.doi.org/10.7717/peerj.14915.
Texto completo da fonteAhmad, Varish, Ibrahim Alotibi, Anwar A. Alghamdi, Aftab Ahmad, Qazi Mohammad Sajid Jamal e Supriya Srivastava. "Computational Approaches to Evaluate the Acetylcholinesterase Binding Interaction with Taxifolin for the Management of Alzheimer’s Disease". Molecules 29, n.º 3 (31 de janeiro de 2024): 674. http://dx.doi.org/10.3390/molecules29030674.
Texto completo da fonteArmstrong, David A., Arvi Rauk e Dake Yu. "Structures, binding energies, and thermodynamic functions of NH4+, NH3•+, and their H2O complexes". Canadian Journal of Chemistry 71, n.º 9 (1 de setembro de 1993): 1368–77. http://dx.doi.org/10.1139/v93-177.
Texto completo da fonteKalirajan, Rajagopal, Arumugasamy Pandiselvi, Byran Gowramma e Pandiyan Balachandran. "In-silico Design, ADMET Screening, MM-GBSA Binding Free Energy of Some Novel Isoxazole Substituted 9-Anilinoacridines as HER2 Inhibitors Targeting Breast Cancer". Current Drug Research Reviews 11, n.º 2 (10 de dezembro de 2019): 118–28. http://dx.doi.org/10.2174/2589977511666190912154817.
Texto completo da fonteAl-Fayez, Nourah, Hany Elsawy, Mohammed A. Mansour, Mohamad Akbar Ali e Ibrahim Elghamry. "Synthesis, Anticancer, Antioxidant, Anti-inflammatory, Antimicrobial Activities, Molecular Docking, and DFT Studies of Sultams Derived from Saccharin". Molecules 27, n.º 20 (20 de outubro de 2022): 7104. http://dx.doi.org/10.3390/molecules27207104.
Texto completo da fonteK, Pavani, D. S. N. B. K. Prasanth, Murthy K. R. Shadakshara, Sheikh F. Ahmad, Ramanjaneyulu Seemaladinne, Mithun Rudrapal e Praveen Kumar Pasala. "Citronellal as a Promising Candidate for Alzheimer’s Disease Treatment: A Comprehensive Study on In Silico and In Vivo Anti-Acetylcholine Esterase Activity". Metabolites 13, n.º 11 (4 de novembro de 2023): 1133. http://dx.doi.org/10.3390/metabo13111133.
Texto completo da fonteKhushal, Aneela, Umar Farooq, Sara Khan, Azhar Rasul, Tanveer A. Wani, Seema Zargar, Sohail Anjum Shahzad, Syed Majid Bukhari e Nazeer Ahmad Khan. "Bioactivity-Guided Synthesis: In Silico and In Vitro Studies of β-Glucosidase Inhibitors to Cope with Hepatic Cytotoxicity". Molecules 28, n.º 18 (9 de setembro de 2023): 6548. http://dx.doi.org/10.3390/molecules28186548.
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